CID 78159

Tetrabromophenol blue

Structural Information

Molecular Formula
C19H6Br8O5S
SMILES
C1=C(C=C(C(=C1Br)O)Br)C2(C3=C(C(=C(C(=C3Br)Br)Br)Br)S(=O)(=O)O2)C4=CC(=C(C(=C4)Br)O)Br
InChI
InChI=1S/C19H6Br8O5S/c20-7-1-5(2-8(21)16(7)28)19(6-3-9(22)17(29)10(23)4-6)11-12(24)13(25)14(26)15(27)18(11)33(30,31)32-19/h1-4,28-29H
InChIKey
QPMIVFWZGPTDPN-UHFFFAOYSA-N
Compound name
2,6-dibromo-4-[4,5,6,7-tetrabromo-3-(3,5-dibromo-4-hydroxyphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]phenol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

271
References

2157
Patents

977.3403 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 978.34758 169.9
[M+Na]+ 1000.3295 169.9
[M+NH4]+ 995.37412 169.9
[M+K]+ 1016.3035 169.9
[M-H]- 976.33302 169.9
[M+Na-2H]- 998.31497 169.9
[M]+ 977.33975 169.9
[M]- 977.34085 169.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe